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Quantum-Chemical Calculations of the Structure and Thermochemical Properties of 3,6-bis(2,2,2-trinitroethylnitramino)-1,2,4,5-tetrazineстатья
- Авторы: Volokhov Vadim, Amosova Elena, Volokhov Alexander, Lempert David, Korepin Anatoly
- Сборник: Communications in Computer and Information Science
- Серия: Supercomputing. RuSCDays 2021
- Том: 1510
- Год издания: 2021
- Издательство: Springer International Publishing AG
- Местоположение издательства: Cham, Switzerland
- Первая страница: 227
- Последняя страница: 239
- DOI: 10.1007/978-3-030-92864-3_18
- Аннотация: The work addresses to the study of the structure and thermochemical properties of a new high-enthalpy compound 3,6-bis(2,2,2-trinitroethylnitramino)-1,2,4,5-tetrazine (NBTAT), first obtained in the IPCP RAS in 2020. The enthalpy of formation of NBTAT, IR absorption spectra and molecule structure were calculated by various ab initio quantum-chemical methods using Gaussian 09
- Добавил в систему: Волохов Вадим Маркович